Table 1.
Statistics for Crystallographic Structure Determination
| Data Processing | ||
|---|---|---|
| Data set number (wavelength Å) | 1, 0.9393 | 2, 1.500 |
| Resolution range (Å) | 61–2.80 (2.95–2.80) | 61–2.80 (2.95–2.80) |
| Unit cell lengths a, c (Å) | 63.6, 217.9 | 63.0, 218.0 |
| Beamlines | Diamond I03 | Diamond I03 |
| Number of crystals | 2 | 1 |
| Rmerge | 0.306 (2.9) | 0.196 (3.3) |
| Rmerge in top intensity bin | 0.073 | 0.049 |
| Rmeas | 0.329 (3.1) | 0.214 (3.6) |
| Rpim | 0.090 (0.83) | 0.067 (1.0) |
| Number of reflections | 11,807 | 11,583 |
| Mean ([I]/sd[I]) | 7.7 (1.2) | 8.6 (1.0) |
| Half-dataset correlation coefficient CC1/2 | 0.995 (0.62) | 0.997 (0.65) |
| Resolution limit along a∗, c∗ (Å)a | 3.37, 2.8 (3.41, 2.8) | 3.36, 2.8 (3.69, 2.8) |
| Completeness (%) | 100.0 (100.0) | 99.9 (99.6) |
| Multiplicity | 13.1 (13.6) | 11.0 (11.6) |
| Anomalous completeness (%) | 100.0 (100.0) | 99.9 (99.6) |
| Anomalous multiplicity | 7.3 (7.3) | 6.2 (6.2) |
| Δanom Correlation between half-setsb | 0.016 (inner 0.39) | 0.419 (inner 0.823) |
| Wilson plot B (Å2) | 63 | 79 |
| Refinement | ||
| R-factor (3.0–2.8 Å) | 0.24 (0.40) | 0.27 (0.44) |
| Rfree (3.0–2.8 Å) | 0.26 (0.43) | 0.29 (0.43) |
| Number of reflections (number Rfree) | 11,194 (551) | 10,999 (544) |
| Number of atoms (protein, Pr3+, H2O) | 2,438, 2, 4 | 2,438, 2, 4 |
| <B > (Å2) | 58 | 61 |
| Anisotropic B (B11, B33) | 3.14, −6.29 | 3.73, −7.47 |
| f” for Pr3+ ions (e, theoretical) | 4.56 | 9.86 |
| Rms bond length deviation (Å) | 0.011 | 0.011 |
| Rms angle deviation (°) | 1.5 | 1.6 |
| Rms ΔB (bonds, angles) | 7.6, 10.2 | 7.5, 10.0 |
| Ramachandran outliers | 1% | 1% |
| Ramachandran favored | 94.7% | 94.4% |
Rmerge = Σ(Ihl - < Ih >)/Σ < Ih >.
Rmeas = Σ√(nh/nh-1)(Ihl - < Ih >)/Σ < Ih >.
Rpim = Σ√(1/nh-1)(Ihl - < Ih >)/Σ < Ih >.
a
Resolution limit estimated in cones of half-angle 20° around a∗ (= b∗) and c∗ axes, from the point at which the half-dataset correlation coefficient falls below 0.5 (or < < I > /sd < I > > falls below 2.0).
b
“Inner” resolution range ∞ to 8.8 Å.